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PUBCHEM-ZINC05717130

 MMsINC code: MMs03357118
Type: Neutral
Formula: C17H18ClN3O3S2
SMILES:   Clc1c2c(sc1C(=O)NC(=S)N1CCN(CC1)C(OCC)=O)cccc2
InChI:   InChI=1/C17H18ClN3O3S2/c1-2-24-17(23)21-9-7-20(8-10-21)16(25)19-15(22)14-13(18)11-5-3-4-6-12(11)26-14/h3-6H,2,7-10H2,1H3,(H,19,22,25)

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Potential Energy
Epot(MMFF94)=83.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.934 g/mol  logS: -6.13254  SlogP: 3.3435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137424  Sterimol/B1: 1.969  Sterimol/B2: 2.92221  Sterimol/B3: 3.1476
  Sterimol/B4: 9.01085  Sterimol/L: 19.5103 
 
 Surface and Volume Properties
  Accessible surface: 643.078  Positive charged surface: 365.864  Negative charged surface: 272.073  Volume: 350.875
  Hydrophobic surface: 505.815  Hydrophilic surface: 137.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.